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Journal of Computational Chemistry|July 21, 2010
New procedure to evaluate aromaticity at the density functional theory, Hartree-Fock, and post-self-consistent field levelsPeng Bao, Zhong-Heng YuJournal of Computational Chemistry|November 28, 2008
GPCR-CA: A cellular automaton image approach for predicting G-protein-coupled receptor functional classesXuan Xiao, Pu Wang, Kuo-Chen ChouJournal of Computational Chemistry|January 14, 2009
The SAAP force field: development of the single amino acid potentials for 20 proteinogenic amino acids and Monte Carlo molecular simulation for short peptidesMichio Iwaoka, Naoki Kimura, Daisuke Yosida, et al.Journal of Computational Chemistry|February 17, 2009
Iterative diagonalization for orbital optimization in natural orbital functional theoryM Piris, J M UgaldeJournal of Computational Chemistry|September 15, 2010
Connectivity and binding-site recognition: applications relevant to drug designChristopher J R Illingworth, Paul D Scott, Kevin E B Parkes, et al.Journal of Computational Chemistry|September 15, 2010
Atomic forces for geometry-dependent point multipole and gaussian multipole modelsDennis M Elking, Lalith Perera, Robert Duke, et al.Journal of Computational Chemistry|September 15, 2010
SDOVS: a solvent dipole ordering-based method for virtual screeningKatsumi Murata, Naoya Nagata, Isao Nakanishi, et al.Journal of Computational Chemistry|September 15, 2010
On the stability of metal-aminoacid complexes in water based on water-ligand exchange reactions and electronic properties: detailed study on iron-glycine hexacoordinated complexesMarcos Mandado, M Natália D S CordeiroJournal of Computational Chemistry|September 15, 2010
N-Ace: using solvent accessibility and physicochemical properties to identify protein N-acetylation sitesTzong-Yi Lee, Justin Bo-Kai Hsu, Feng-Mao Lin, et al.Journal of Computational Chemistry|April 2, 2011
Enantioselective organocatalytic Diels-Alder reactions: a density functional theory and kinetic isotope effects studyNasr Y M Omar, Noorsaadah A Rahman, Sharifuddin M D ZainPageof 595